From f4f23e8d364dcf8dbc55d0617d6697168c895a47 Mon Sep 17 00:00:00 2001 From: kt Date: Tue, 25 Jul 2023 16:34:47 -0400 Subject: [PATCH] add citation --- README.md | 16 +++++++++++++++- 1 file changed, 15 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 036da05..a651ed8 100644 --- a/README.md +++ b/README.md @@ -56,4 +56,18 @@ A fixed version of 0.3.0 (commit hash:[4c6155b72d00ce0190b3cb551e7e59f0adc33a56] was used for the refitting experinment and model evaluation which allows improper torsions to be fit to n=1,2 phase multiplicity. ## Note -For a quick start, the preprocessed data in `openff-default/02-train/merge-data/` is available [here](https://doi.org/10.5281/zenodo.8150601) on Zenodo for training `espaloma-0.3.0`. \ No newline at end of file +For a quick start, the preprocessed data in `openff-default/02-train/merge-data/` is available [here](https://doi.org/10.5281/zenodo.8150601) on Zenodo for training `espaloma-0.3.0`. + +## Citation +If you find this helpful please cite the following: + +``` +@misc{takaba2023espaloma030, + title={Espaloma-0.3.0: Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond}, + author={Kenichiro Takaba and Iván Pulido and Mike Henry and Hugo MacDermott-Opeskin and John D. Chodera and Yuanqing Wang}, + year={2023}, + eprint={2307.07085}, + archivePrefix={arXiv}, + primaryClass={physics.chem-ph} +} +``` \ No newline at end of file